[gmx-users] running multiprocessor jobs on leopard 10.5.2

Marc Baaden baaden at smplinux.de
Fri Mar 14 10:14:52 CET 2008


as a follow-up to Syma's message, we are also running Gromacs on 
Leopard for two months now. As installation procedure our preference 
goes to the fink system [1], which allows a simple "apt-get install 
gromacs-mpi-openmpi" and handles all dependencies. It also allows to 
install a version based on lammpi if desired.

On the stability side, it is unfortunate to note that Leopard is less 
stable than tiger, and we have had some crashes due to gromacs runs, 
although I don't think that the bug at the origin of this is within 
Gromacs, but rather within some system library.

On the good side, these machines are really fast, and 8 procs almost 
feel like a little cluster :)


[1] http://www.finkproject.org/

>>> "Syma Khalid" said:
 >> Dear all,
 >> I hope this will be of use to those of you trying to run multiprocessor job
 >> on the latest mac os with intel processors. This may all seem obvious- but
 >> it took us a while to figure it out and I know colleagues elsewhere have ha
 >> similar issues.
 >> After having all sorts of problems with lam mpi, we discovered that leopard
 >> 10.5.2 comes with open mpi installed as standard. So if you compile mpi
 >> enabled gromacs using open mpi (we didn't have to use any extra flags, as
 >> everything was in standard locations)all should work just fine.
 >> We used fftw3.1.2, gfortran and gcc.
 >> We are running on a 2x quadcore (3.0 GHz) mac pros. Will post some
 >> benchmarks soon.
 >> Best wishes,
 >> -Syma
 Dr. Marc Baaden  - Institut de Biologie Physico-Chimique, Paris
 mailto:baaden at smplinux.de      -      http://www.baaden.ibpc.fr
 FAX: +33 15841 5026  -  Tel: +33 15841 5176  ou  +33 609 843217

More information about the gromacs.org_gmx-users mailing list